Chemical Components in the PDB

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AGG : Summary

Code

AGG

One-letter code

X

Molecule name

TIROFIBAN

Synonyms

N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine
OpenEye OEToolkits 1.5.0 (2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

Formula

C22 H36 N2 O5 S

Formal charge

0

Molecular weight

440.597 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NC(C(=O)O)Cc2ccc(OCCCCC1CCNCC1)cc2)CCCC
SMILES CACTVS 3.341 CCCC[S](=O)(=O)N[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCS(=O)(=O)NC(Cc1ccc(cc1)OCCCCC2CCNCC2)C(=O)O
Canonical SMILES CACTVS 3.341 CCCC[S](=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCS(=O)(=O)N[C@@H](Cc1ccc(cc1)OCCCCC2CCNCC2)C(=O)O

IUPAC InChI

InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1

IUPAC InChI key

COKMIXFXJJXBQG-NRFANRHFSA-N
AGG

wwPDB Information

Atom count

66 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned